Range-separation and the multiple radii functional approximation inspired by the strongly interacting limit of density functional theory

Loading...
Thumbnail Image
File version

Accepted Manuscript (AM)

Author(s)
Gould, Tim
Vuckovic, Stefan
Griffith University Author(s)
Primary Supervisor
Other Supervisors
Editor(s)
Date
2019
Size
File type(s)
Location
License
Abstract

The strongly interacting limit of density functional theory has attracted considerable attention recently due to its ability to deal with the difficult strong correlation problem. Recent work [S. Vuckovic and P. Gori-Giorgi, J. Phys. Chem. Lett. 8, 2799–2805 (2017)] introduced the “multiple radii functional” (MRF) approximation, inspired by this limit, which is designed to work well for strong correlations between dissociated fragments. Here, we analyze the MRF in exactly solvable one-dimensional molecules to uncover how it matches and deviates from exact results and use range-separation of the Coulomb potential in both exact and approximate theory to explore how this varies in space. We show that range-separated treatment of the MRF can offer advantages over a full treatment, by using MRF for short-ranged and/or midranged interactions only. Our work opens a path to new approximations incorporating the MRF, amongst other ingredients.

Journal Title

Journal of Chemical Physics

Conference Title
Book Title
Edition
Volume

151

Issue

18

Thesis Type
Degree Program
School
Publisher link
Patent number
Funder(s)
Grant identifier(s)
Rights Statement
Rights Statement

© 2019 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in J. Chem. Phys. 151, 184101 (2019), https://doi.org/10.1063/1.5125692

Item Access Status
Note
Access the data
Related item(s)
Subject

Physical sciences

Chemical sciences

Engineering

Science & Technology

Chemistry, Physical

Physics, Atomic, Molecular & Chemical

Chemistry

Persistent link to this record
Citation

Gould, T; Vuckovic, S, Range-separation and the multiple radii functional approximation inspired by the strongly interacting limit of density functional theory, Journal of Chemical Physics, 2019, 151 (18)

Collections